PubChemLite - O-benzoylquinine (C27H28N2O3)

Structural Information

Molecular Formula

SMILES

COC1=CC2=C(C=CN=C2C=C1)[C@H]([C@@H]3C[C@@H]4CCN3C[C@@H]4C=C)OC(=O)C5=CC=CC=C5

InChI

InChI=1S/C27H28N2O3/c1-3-18-17-29-14-12-20(18)15-25(29)26(32-27(30)19-7-5-4-6-8-19)22-11-13-28-24-10-9-21(31-2)16-23(22)24/h3-11,13,16,18,20,25-26H,1,12,14-15,17H2,2H3/t18-,20-,25-,26+/m0/s1

InChIKey

UOXLNYIYPISSFF-KBCVXPAYSA-N

Compound name

[(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] benzoate

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	429.21728	199.2
[M+Na]+	451.19922	199.9
[M-H]-	427.20272	198.6
[M+NH4]+	446.24382	209.8
[M+K]+	467.17316	194.5
[M+H-H2O]+	411.20726	186.8
[M+HCOO]-	473.20820	203.0
[M+CH3COO]-	487.22385	203.6
[M+Na-2H]-	449.18467	204.3
[M]+	428.20945	200.3
[M]-	428.21055	200.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

429.21728

199.2

[M+Na]+

451.19922

199.9

[M-H]-

427.20272

198.6

[M+NH4]+

446.24382

209.8

[M+K]+

467.17316

194.5

[M+H-H2O]+

411.20726

186.8

[M+HCOO]-

473.20820

203.0

[M+CH3COO]-

487.22385

203.6

[M+Na-2H]-

449.18467

204.3

[M]+

428.20945

200.3

[M]-

428.21055

200.3

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

O-benzoylquinine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe